| x | y | z | Uiso*/Ueq | ||
| Br2 | 0.19136 (4) | −0.4176 (2) | 0.67484 (4) | 0.0714 (3) | |
| Br1 | 0.12607 (5) | 1.1323 (3) | 0.25304 (4) | 0.0787 (3) | |
| O3 | 0.5159 (3) | 0.2810 (14) | 0.5457 (2) | 0.0689 (16) | |
| F1 | −0.0194 (2) | 0.9500 (15) | 0.3236 (2) | 0.107 (2) | |
| N1 | 0.2772 (3) | 0.3510 (15) | 0.4968 (3) | 0.0503 (14) | |
| N3 | 0.5145 (3) | 0.0903 (18) | 0.5895 (3) | 0.0566 (15) | |
| N2 | 0.3538 (3) | 0.2591 (14) | 0.5232 (3) | 0.0564 (18) | |
| H2 | 0.398154 | 0.325205 | 0.507843 | 0.068* | |
| O2 | 0.5792 (3) | −0.0104 (14) | 0.6187 (2) | 0.0800 (19) | |
| O1 | 0.1152 (3) | 0.4263 (18) | 0.4954 (3) | 0.0892 (19) | |
| H1 | 0.161084 | 0.357911 | 0.508414 | 0.134* | |
| C8 | 0.3593 (4) | 0.0605 (18) | 0.5745 (3) | 0.0470 (18) | |
| C1 | 0.1976 (4) | 0.8061 (17) | 0.3618 (3) | 0.0496 (19) | |
| H1A | 0.248599 | 0.848552 | 0.346371 | 0.060* | |
| C13 | 0.4351 (4) | −0.0228 (17) | 0.6077 (3) | 0.050 (2) | |
| C7 | 0.2755 (4) | 0.5174 (18) | 0.4473 (3) | 0.050 (2) | |
| H7 | 0.324917 | 0.564799 | 0.430059 | 0.060* | |
| C11 | 0.3659 (4) | −0.3285 (19) | 0.6826 (3) | 0.062 (2) | |
| H11 | 0.367763 | −0.454009 | 0.718527 | 0.074* | |
| C12 | 0.4369 (4) | −0.2110 (18) | 0.6608 (3) | 0.053 (2) | |
| H12 | 0.487920 | −0.259040 | 0.682367 | 0.064* | |
| C6 | 0.1965 (4) | 0.636 (2) | 0.4169 (3) | 0.0542 (19) | |
| C9 | 0.2876 (4) | −0.0681 (18) | 0.5974 (3) | 0.0497 (18) | |
| H9 | 0.236095 | −0.024328 | 0.576206 | 0.060* | |
| C10 | 0.2909 (4) | −0.2535 (18) | 0.6492 (3) | 0.055 (2) | |
| C2 | 0.1272 (4) | 0.913 (2) | 0.3293 (3) | 0.0569 (19) | |
| C5 | 0.1212 (4) | 0.584 (2) | 0.4414 (3) | 0.067 (2) | |
| C4 | 0.0481 (4) | 0.692 (2) | 0.4105 (4) | 0.078 (3) | |
| H4 | −0.002785 | 0.660131 | 0.426706 | 0.093* | |
| C3 | 0.0533 (4) | 0.849 (2) | 0.3552 (3) | 0.067 (2) |